PubChemLite - Succinimidyl 6-(biotinamido)hexanoate (C20H30N4O6S)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3

InChI

InChI=1S/C20H30N4O6S/c25-15(7-4-3-6-14-19-13(12-31-14)22-20(29)23-19)21-11-5-1-2-8-18(28)30-24-16(26)9-10-17(24)27/h13-14,19H,1-12H2,(H,21,25)(H2,22,23,29)/t13-,14-,19-/m0/s1

InChIKey

UVGHPGOONBRLCX-NJSLBKSFSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	455.19588	207.7
[M+Na]+	477.17782	209.1
[M-H]-	453.18132	207.9
[M+NH4]+	472.22242	217.3
[M+K]+	493.15176	205.7
[M+H-H2O]+	437.18586	201.7
[M+HCOO]-	499.18680	214.6
[M+CH3COO]-	513.20245	225.7
[M+Na-2H]-	475.16327	198.2
[M]+	454.18805	208.5
[M]-	454.18915	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.19588

207.7

[M+Na]+

477.17782

209.1

[M-H]-

453.18132

207.9

[M+NH4]+

472.22242

217.3

[M+K]+

493.15176

205.7

[M+H-H2O]+

437.18586

201.7

[M+HCOO]-

499.18680

214.6

[M+CH3COO]-

513.20245

225.7

[M+Na-2H]-

475.16327

198.2

[M]+

454.18805

208.5

[M]-

454.18915

208.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Succinimidyl 6-(biotinamido)hexanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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